N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]decanediamide

C56H87F3N8O6 — CID 88563354

IUPACN-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]decanediamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1CN(Cc1cccc(C)c1)C(=O)CCCCCCCCC(=O)N(Cc1cccc(C(F)(F)F)c1)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C56H87F3N8O6/c1-38-22-18-23-41(32-38)34-64(36-44-26-20-30-66(44)52(72)48(54(4,5)6)62-50(70)39(2)60-10)46(68)28-16-14-12-13-15-17-29-47(69)65(35-42-24-19-25-43(33-42)56(57,58)59)37-45-27-21-31-67(45)53(73)49(55(7,8)9)63-51(71)40(3)61-11/h18-19,22-25,32-33,39-40,44-45,48-49,60-61H,12-17,20-21,26-31,34-37H2,1-11H3,(H,62,70)(H,63,71)/t39-,40-,44-,45-,48?,49+/m0/s1
InChIKeyUKDYZKPAIZVMKE-SXBKUCDSSA-N
MW1025.36 g/mol
LogP7.75
Rot. Bonds25

About N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]decanediamide

N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]decanediamide (PubChem CID 88563354) has the molecular formula C56H87F3N8O6 and a molecular weight of 1025.36 g/mol. Its IUPAC name is N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]decanediamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]decanediamide
PubChem CID88563354
Molecular FormulaC56H87F3N8O6
Molecular Weight1025.36 g/mol
Exact Mass1024.67
IUPAC NameN-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]decanediamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1CN(Cc1cccc(C)c1)C(=O)CCCCCCCCC(=O)N(Cc1cccc(C(F)(F)F)c1)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C56H87F3N8O6/c1-38-22-18-23-41(32-38)34-64(36-44-26-20-30-66(44)52(72)48(54(4,5)6)62-50(70)39(2)60-10)46(68)28-16-14-12-13-15-17-29-47(69)65(35-42-24-19-25-43(33-42)56(57,58)59)37-45-27-21-31-67(45)53(73)49(55(7,8)9)63-51(71)40(3)61-11/h18-19,22-25,32-33,39-40,44-45,48-49,60-61H,12-17,20-21,26-31,34-37H2,1-11H3,(H,62,70)(H,63,71)/t39-,40-,44-,45-,48?,49+/m0/s1
InChIKeyUKDYZKPAIZVMKE-SXBKUCDSSA-N
XLogP7.75
TPSA163.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.36
LogP ≤ 57.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]decanediamide?
The IUPAC name of N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]decanediamide (CID 88563354) is N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]decanediamide.
What is the SMILES notation for N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]decanediamide?
The canonical SMILES for N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]decanediamide is CN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1CN(Cc1cccc(C)c1)C(=O)CCCCCCCCC(=O)N(Cc1cccc(C(F)(F)F)c1)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C.
What is the InChIKey of N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]decanediamide?
The InChIKey is UKDYZKPAIZVMKE-SXBKUCDSSA-N. The full InChI is InChI=1S/C56H87F3N8O6/c1-38-22-18-23-41(32-38)34-64(36-44-26-20-30-66(44)52(72)48(54(4,5)6)62-50(70)39(2)60-10)46(68)28-16-14-12-13-15-17-29-47(69)65(35-42-24-19-25-43(33-42)56(57,58)59)37-45-27-21-31-67(45)53(73)49(55(7,8)9)63-51(71)40(3)61-11/h18-19,22-25,32-33,39-40,44-45,48-49,60-61H,12-17,20-21,26-31,34-37H2,1-11H3,(H,62,70)(H,63,71)/t39-,40-,44-,45-,48?,49+/m0/s1.
What are the key properties of N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]decanediamide?
N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]decanediamide has a molecular weight of 1025.36 g/mol, XLogP of 7.75, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N'-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]decanediamide is sourced from PubChem (CID 88563354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).